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Compound Detail

CHEMBL4549833

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Cc1ccc(C)n1-c1ccc(C(=O)O)c([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4549833
Phase Preclinical
Structure Type MOL
InChI Key SSTBGPLKFZUCNQ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

260.2
MW (Da)
2.70
ALogP
4
HBA
1
HBD
85.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12N2O4
MW 260.25
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.46

Activity Summary

EC50 1 meas. best 4.01
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM1.S
CHEMBL4296471
 EC50 4.01 4.01 98500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM1.S EC50 = 98500.0 nM 4.01 Cytotoxic activity against human MM1S cells assessed as reduction in cell viabil... -

Data from ChEMBL 36 via Core Engine